1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea

C19H34N4S — CID 8615766

IUPAC1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCCN(C)C)CCCN(C)C)c1
InChIInChI=1S/C19H34N4S/c1-16-13-17(2)15-18(14-16)20-19(24)23(11-7-9-21(3)4)12-8-10-22(5)6/h13-15H,7-12H2,1-6H3,(H,20,24)
InChIKeyZIGUEDUXCYHNJF-UHFFFAOYSA-N
MW350.58 g/mol
LogP3.21
Rot. Bonds9

About 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea

1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 8615766) has the molecular formula C19H34N4S and a molecular weight of 350.58 g/mol. Its IUPAC name is 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID8615766
Molecular FormulaC19H34N4S
Molecular Weight350.58 g/mol
Exact Mass350.25
IUPAC Name1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCCN(C)C)CCCN(C)C)c1
InChIInChI=1S/C19H34N4S/c1-16-13-17(2)15-18(14-16)20-19(24)23(11-7-9-21(3)4)12-8-10-22(5)6/h13-15H,7-12H2,1-6H3,(H,20,24)
InChIKeyZIGUEDUXCYHNJF-UHFFFAOYSA-N
XLogP3.21
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750
N-[3-(dimethylamino)propyl]-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108960576
3-(3,5-dimethylphenyl)-1-methyl-1-(3-methylphenyl)thiourea
CID 71821658
1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3392125
N-(3-fluoro-5-methylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525201
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2531961
3-(3,5-dimethylphenyl)-1-ethyl-1-(3-methylphenyl)thiourea
CID 71821656
N-[2-(dimethylamino)ethyl]-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108960255
2-[(3,5-dimethylphenyl)carbamothioylamino]-N,N-dimethylacetamide
CID 9217641
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea (CID 8615766) is 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)N(CCCN(C)C)CCCN(C)C)c1.
What is the InChIKey of 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is ZIGUEDUXCYHNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4S/c1-16-13-17(2)15-18(14-16)20-19(24)23(11-7-9-21(3)4)12-8-10-22(5)6/h13-15H,7-12H2,1-6H3,(H,20,24).
What are the key properties of 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea?
1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 350.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[3-(dimethylamino)propyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8615766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).