N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol

C23H34N4O4S — CID 143589602

IUPACN-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol
SMILESCCCN(C)c1cc(NC(=S)NNC=O)ccc1OC.Cc1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C13H20N4O2S.C10H14O2/c1-4-7-17(2)11-8-10(5-6-12(11)19-3)15-13(20)16-14-9-18;1-6(2)8-4-7(3)9(11)5-10(8)12/h5-6,8-9H,4,7H2,1-3H3,(H,14,18)(H2,15,16,20);4-6,11-12H,1-3H3
InChIKeyPEBRADLUECRGPQ-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.02
Rot. Bonds8

About N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol

N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol (PubChem CID 143589602) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound NameN-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol
PubChem CID143589602
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC NameN-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol
SMILESCCCN(C)c1cc(NC(=S)NNC=O)ccc1OC.Cc1cc(C(C)C)c(O)cc1O
InChIInChI=1S/C13H20N4O2S.C10H14O2/c1-4-7-17(2)11-8-10(5-6-12(11)19-3)15-13(20)16-14-9-18;1-6(2)8-4-7(3)9(11)5-10(8)12/h5-6,8-9H,4,7H2,1-3H3,(H,14,18)(H2,15,16,20);4-6,11-12H,1-3H3
InChIKeyPEBRADLUECRGPQ-UHFFFAOYSA-N
XLogP4.02
TPSA106.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
CID 137256241
3-amino-1-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-1-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea
CID 89219093
2,4-dihydroxy-5-propan-2-ylbenzohydrazide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazole-5-thione;1-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-2-oxoethyl]-3-[4-methoxy-3-[methyl(propyl)amino]phenyl]thiourea;ethanol;bis(5-isothiocyanato-2-methoxy-N-methyl-N-propylaniline)
CID 162156772
N-[(2-methoxy-5-methylphenyl)carbamothioylamino]formamide
CID 17370960
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-1H-1,2,4-triazol-5-one;N-[4-methoxy-3-[methyl(propyl)amino]phenyl]-4-methyl-2-phenylmethoxy-5-propan-2-ylbenzamide;4-[4-methoxy-3-[methyl(propyl)amino]phenyl]-3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one;4-methoxy-3-N-methyl-3-N-propylbenzene-1,3-diamine;4-methyl-2-phenylmethoxy-5-propan-2-ylbenzoic acid
CID 159712450
ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
2-methoxy-N-methyl-N-propylaniline
CID 23198488
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N'-methylethane-1,2-diamine
CID 96674273
N-[(3-chloro-4-fluorophenyl)carbamothioylamino]formamide
CID 17370916
methyl 3-(4-methoxy-3-propan-2-ylanilino)-3-oxopropanoate
CID 115174107

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol (CID 143589602) is N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol is CCCN(C)c1cc(NC(=S)NNC=O)ccc1OC.Cc1cc(C(C)C)c(O)cc1O.
What is the InChIKey of N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is PEBRADLUECRGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S.C10H14O2/c1-4-7-17(2)11-8-10(5-6-12(11)19-3)15-13(20)16-14-9-18;1-6(2)8-4-7(3)9(11)5-10(8)12/h5-6,8-9H,4,7H2,1-3H3,(H,14,18)(H2,15,16,20);4-6,11-12H,1-3H3.
What are the key properties of N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol?
N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 462.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-[methyl(propyl)amino]phenyl]carbamothioylamino]formamide;4-methyl-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 143589602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).