1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea

C10H14N4S2 — CID 8001100

IUPAC1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCNC(=S)NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C10H14N4S2/c1-7-3-5-8(6-4-7)12-10(16)14-13-9(15)11-2/h3-6H,1-2H3,(H2,11,13,15)(H2,12,14,16)
InChIKeyQEOIANZKDYSIPY-UHFFFAOYSA-N
MW254.38 g/mol
LogP1.29
Rot. Bonds1

About 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea

1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea (PubChem CID 8001100) has the molecular formula C10H14N4S2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
PubChem CID8001100
Molecular FormulaC10H14N4S2
Molecular Weight254.38 g/mol
Exact Mass254.07
IUPAC Name1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
SMILESCNC(=S)NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C10H14N4S2/c1-7-3-5-8(6-4-7)12-10(16)14-13-9(15)11-2/h3-6H,1-2H3,(H2,11,13,15)(H2,12,14,16)
InChIKeyQEOIANZKDYSIPY-UHFFFAOYSA-N
XLogP1.29
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 51.29
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-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
2-[[(4-methylphenyl)carbamothioylamino]carbamoyl]benzoic acid
CID 730744
2-[2-[(4-ethylphenyl)carbamothioyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 9214150
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea (CID 8001100) is 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea is CNC(=S)NNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
The InChIKey is QEOIANZKDYSIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S2/c1-7-3-5-8(6-4-7)12-10(16)14-13-9(15)11-2/h3-6H,1-2H3,(H2,11,13,15)(H2,12,14,16).
What are the key properties of 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea?
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea has a molecular weight of 254.38 g/mol, XLogP of 1.29, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8001100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).