1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea

C20H26N4S2 — CID 8618159

IUPAC1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H26N4S2/c1-4-5-6-16-8-11-17(12-9-16)21-19(25)23-24-20(26)22-18-10-7-14(2)15(3)13-18/h7-13H,4-6H2,1-3H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyNINDSAAOGZATEY-UHFFFAOYSA-N
MW386.59 g/mol
LogP4.83
Rot. Bonds5

About 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea

1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (PubChem CID 8618159) has the molecular formula C20H26N4S2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
PubChem CID8618159
Molecular FormulaC20H26N4S2
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Name1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=S)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H26N4S2/c1-4-5-6-16-8-11-17(12-9-16)21-19(25)23-24-20(26)22-18-10-7-14(2)15(3)13-18/h7-13H,4-6H2,1-3H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyNINDSAAOGZATEY-UHFFFAOYSA-N
XLogP4.83
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-(4-butylphenyl)-3-(2-ethoxyethyl)thiourea
CID 4665147
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (CID 8618159) is 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is CCCCc1ccc(NC(=S)NNC(=S)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The InChIKey is NINDSAAOGZATEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S2/c1-4-5-6-16-8-11-17(12-9-16)21-19(25)23-24-20(26)22-18-10-7-14(2)15(3)13-18/h7-13H,4-6H2,1-3H3,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea has a molecular weight of 386.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8618159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).