1,3-bis[(3-methylphenyl)carbamothioylamino]urea

C17H20N6OS2 — CID 2823948

IUPAC1,3-bis[(3-methylphenyl)carbamothioylamino]urea
SMILESCc1cccc(NC(=S)NNC(=O)NNC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C17H20N6OS2/c1-11-5-3-7-13(9-11)18-16(25)22-20-15(24)21-23-17(26)19-14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H2,18,22,25)(H2,19,23,26)(H2,20,21,24)
InChIKeyRBXYAAPAJGRYKV-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.71
Rot. Bonds2

About 1,3-bis[(3-methylphenyl)carbamothioylamino]urea

1,3-bis[(3-methylphenyl)carbamothioylamino]urea (PubChem CID 2823948) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1,3-bis[(3-methylphenyl)carbamothioylamino]urea.

Molecular Properties

Compound Name1,3-bis[(3-methylphenyl)carbamothioylamino]urea
PubChem CID2823948
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC Name1,3-bis[(3-methylphenyl)carbamothioylamino]urea
SMILESCc1cccc(NC(=S)NNC(=O)NNC(=S)Nc2cccc(C)c2)c1
InChIInChI=1S/C17H20N6OS2/c1-11-5-3-7-13(9-11)18-16(25)22-20-15(24)21-23-17(26)19-14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H2,18,22,25)(H2,19,23,26)(H2,20,21,24)
InChIKeyRBXYAAPAJGRYKV-UHFFFAOYSA-N
XLogP2.71
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 52.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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-anilino-3-(3-methylphenyl)thiourea
CID 8619974
N-(3-methylphenyl)acetamide
CID 10843
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea
CID 843903
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
2-(3-methylanilino)-2-sulfanylideneacetamide
CID 17385629
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3-methylphenyl)carbamothioylamino]urea?
The IUPAC name of 1,3-bis[(3-methylphenyl)carbamothioylamino]urea (CID 2823948) is 1,3-bis[(3-methylphenyl)carbamothioylamino]urea.
What is the SMILES notation for 1,3-bis[(3-methylphenyl)carbamothioylamino]urea?
The canonical SMILES for 1,3-bis[(3-methylphenyl)carbamothioylamino]urea is Cc1cccc(NC(=S)NNC(=O)NNC(=S)Nc2cccc(C)c2)c1.
What is the InChIKey of 1,3-bis[(3-methylphenyl)carbamothioylamino]urea?
The InChIKey is RBXYAAPAJGRYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS2/c1-11-5-3-7-13(9-11)18-16(25)22-20-15(24)21-23-17(26)19-14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H2,18,22,25)(H2,19,23,26)(H2,20,21,24).
What are the key properties of 1,3-bis[(3-methylphenyl)carbamothioylamino]urea?
1,3-bis[(3-methylphenyl)carbamothioylamino]urea has a molecular weight of 388.52 g/mol, XLogP of 2.71, 2 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3-methylphenyl)carbamothioylamino]urea is sourced from PubChem (CID 2823948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).