1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea

C27H32N4S2 — CID 2473173

IUPAC1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCN(Cc2ccccc2)C(=S)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C27H32N4S2/c1-19-10-12-24(16-21(19)3)29-26(32)28-14-15-31(18-23-8-6-5-7-9-23)27(33)30-25-13-11-20(2)22(4)17-25/h5-13,16-17H,14-15,18H2,1-4H3,(H,30,33)(H2,28,29,32)
InChIKeyHDYMUWZIZRILAB-UHFFFAOYSA-N
MW476.72 g/mol
LogP6.11
Rot. Bonds7

About 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea

1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea (PubChem CID 2473173) has the molecular formula C27H32N4S2 and a molecular weight of 476.72 g/mol. Its IUPAC name is 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
PubChem CID2473173
Molecular FormulaC27H32N4S2
Molecular Weight476.72 g/mol
Exact Mass476.21
IUPAC Name1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCN(Cc2ccccc2)C(=S)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C27H32N4S2/c1-19-10-12-24(16-21(19)3)29-26(32)28-14-15-31(18-23-8-6-5-7-9-23)27(33)30-25-13-11-20(2)22(4)17-25/h5-13,16-17H,14-15,18H2,1-4H3,(H,30,33)(H2,28,29,32)
InChIKeyHDYMUWZIZRILAB-UHFFFAOYSA-N
XLogP6.11
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.72
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea
CID 4829930
1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 4523179
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167
1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8684399
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea?
The IUPAC name of 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea (CID 2473173) is 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea is Cc1ccc(NC(=S)NCCN(Cc2ccccc2)C(=S)Nc2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea?
The InChIKey is HDYMUWZIZRILAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4S2/c1-19-10-12-24(16-21(19)3)29-26(32)28-14-15-31(18-23-8-6-5-7-9-23)27(33)30-25-13-11-20(2)22(4)17-25/h5-13,16-17H,14-15,18H2,1-4H3,(H,30,33)(H2,28,29,32).
What are the key properties of 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea?
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea has a molecular weight of 476.72 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea is sourced from PubChem (CID 2473173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).