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

C14H22N4S2 — CID 8618117

IUPAC1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCCCCNC(=S)NNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H22N4S2/c1-4-5-8-15-13(19)17-18-14(20)16-12-7-6-10(2)11(3)9-12/h6-7,9H,4-5,8H2,1-3H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyVCTNTNRLAVATQB-UHFFFAOYSA-N
MW310.49 g/mol
LogP2.77
Rot. Bonds4

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

1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (PubChem CID 8618117) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
PubChem CID8618117
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCCCCNC(=S)NNC(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H22N4S2/c1-4-5-8-15-13(19)17-18-14(20)16-12-7-6-10(2)11(3)9-12/h6-7,9H,4-5,8H2,1-3H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyVCTNTNRLAVATQB-UHFFFAOYSA-N
XLogP2.77
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (CID 8618117) is 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is CCCCNC(=S)NNC(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The InChIKey is VCTNTNRLAVATQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S2/c1-4-5-8-15-13(19)17-18-14(20)16-12-7-6-10(2)11(3)9-12/h6-7,9H,4-5,8H2,1-3H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea has a molecular weight of 310.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8618117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).