1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea

C14H14ClN5S2 — CID 3279199

IUPAC1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea
SMILESS=C(NNC(=S)Nc1ccc(Cl)cc1)NNc1ccccc1
InChIInChI=1S/C14H14ClN5S2/c15-10-6-8-11(9-7-10)16-13(21)18-20-14(22)19-17-12-4-2-1-3-5-12/h1-9,17H,(H2,16,18,21)(H2,19,20,22)
InChIKeyISCVLKBJGPVDRQ-UHFFFAOYSA-N
MW351.89 g/mol
LogP3.03
Rot. Bonds3

About 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea

1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea (PubChem CID 3279199) has the molecular formula C14H14ClN5S2 and a molecular weight of 351.89 g/mol. Its IUPAC name is 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea
PubChem CID3279199
Molecular FormulaC14H14ClN5S2
Molecular Weight351.89 g/mol
Exact Mass351.04
IUPAC Name1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea
SMILESS=C(NNC(=S)Nc1ccc(Cl)cc1)NNc1ccccc1
InChIInChI=1S/C14H14ClN5S2/c15-10-6-8-11(9-7-10)16-13(21)18-20-14(22)19-17-12-4-2-1-3-5-12/h1-9,17H,(H2,16,18,21)(H2,19,20,22)
InChIKeyISCVLKBJGPVDRQ-UHFFFAOYSA-N
XLogP3.03
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.89
LogP ≤ 53.03
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea (CID 3279199) is 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea is S=C(NNC(=S)Nc1ccc(Cl)cc1)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea?
The InChIKey is ISCVLKBJGPVDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5S2/c15-10-6-8-11(9-7-10)16-13(21)18-20-14(22)19-17-12-4-2-1-3-5-12/h1-9,17H,(H2,16,18,21)(H2,19,20,22).
What are the key properties of 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea?
1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea has a molecular weight of 351.89 g/mol, XLogP of 3.03, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-[(4-chlorophenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 3279199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).