1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea

C18H32N4OS — CID 8615750

IUPAC1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCCN(C)C)CCCN(C)C)c1
InChIInChI=1S/C18H32N4OS/c1-20(2)11-7-13-22(14-8-12-21(3)4)18(24)19-16-9-6-10-17(15-16)23-5/h6,9-10,15H,7-8,11-14H2,1-5H3,(H,19,24)
InChIKeyCBFKFZGDLCAOCY-UHFFFAOYSA-N
MW352.55 g/mol
LogP2.60
Rot. Bonds10

About 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea

1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 8615750) has the molecular formula C18H32N4OS and a molecular weight of 352.55 g/mol. Its IUPAC name is 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
PubChem CID8615750
Molecular FormulaC18H32N4OS
Molecular Weight352.55 g/mol
Exact Mass352.23
IUPAC Name1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(CCCN(C)C)CCCN(C)C)c1
InChIInChI=1S/C18H32N4OS/c1-20(2)11-7-13-22(14-8-12-21(3)4)18(24)19-16-9-6-10-17(15-16)23-5/h6,9-10,15H,7-8,11-14H2,1-5H3,(H,19,24)
InChIKeyCBFKFZGDLCAOCY-UHFFFAOYSA-N
XLogP2.60
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8659006
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
1-[3-(diethylamino)propyl]-1-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 3608698
1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea
CID 8615766
1-[(6-methoxynaphthalen-2-yl)methyl]-3-(3-methoxyphenyl)-1-methylthiourea
CID 8600127
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
3-(3-methoxyphenyl)-1-methyl-1-(1-methylpiperidin-1-ium-4-yl)thiourea
CID 5184409
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea (CID 8615750) is 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N(CCCN(C)C)CCCN(C)C)c1.
What is the InChIKey of 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is CBFKFZGDLCAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS/c1-20(2)11-7-13-22(14-8-12-21(3)4)18(24)19-16-9-6-10-17(15-16)23-5/h6,9-10,15H,7-8,11-14H2,1-5H3,(H,19,24).
What are the key properties of 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea?
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 352.55 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8615750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).