N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide

C21H25N3O4S — CID 17140749

IUPACN-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1ccccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C21H25N3O4S/c1-14(2)12-27-17-9-6-8-16(11-17)20(26)22-21(29)24-23-19(25)13-28-18-10-5-4-7-15(18)3/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeyUTDYSBGUZDTHAV-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.74
Rot. Bonds7

About N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide

N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 17140749) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID17140749
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCc1ccccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCC(C)C)c1
InChIInChI=1S/C21H25N3O4S/c1-14(2)12-27-17-9-6-8-16(11-17)20(26)22-21(29)24-23-19(25)13-28-18-10-5-4-7-15(18)3/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,29)
InChIKeyUTDYSBGUZDTHAV-UHFFFAOYSA-N
XLogP2.74
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946157
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140789
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982119
3-(3-methylbutoxy)-N'-[2-(2-methylphenoxy)acetyl]benzohydrazide
CID 4981813
N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946159
3-(2-methylpropoxy)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 17140805
3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17150185
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140458
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17169595

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 17140749) is N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide is Cc1ccccc1OCC(=O)NNC(=S)NC(=O)c1cccc(OCC(C)C)c1.
What is the InChIKey of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is UTDYSBGUZDTHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14(2)12-27-17-9-6-8-16(11-17)20(26)22-21(29)24-23-19(25)13-28-18-10-5-4-7-15(18)3/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17140749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).