1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

C16H17ClN4S2 — CID 2208984

IUPAC1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESS=C(NCCc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4S2/c17-13-6-8-14(9-7-13)19-16(23)21-20-15(22)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyYKWNQCAQYQJDIG-UHFFFAOYSA-N
MW364.93 g/mol
LogP3.25
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea

1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (PubChem CID 2208984) has the molecular formula C16H17ClN4S2 and a molecular weight of 364.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
PubChem CID2208984
Molecular FormulaC16H17ClN4S2
Molecular Weight364.93 g/mol
Exact Mass364.06
IUPAC Name1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
SMILESS=C(NCCc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4S2/c17-13-6-8-14(9-7-13)19-16(23)21-20-15(22)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,20,22)(H2,19,21,23)
InChIKeyYKWNQCAQYQJDIG-UHFFFAOYSA-N
XLogP3.25
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.93
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea (CID 2208984) is 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea is S=C(NCCc1ccccc1)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
The InChIKey is YKWNQCAQYQJDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S2/c17-13-6-8-14(9-7-13)19-16(23)21-20-15(22)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,18,20,22)(H2,19,21,23).
What are the key properties of 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea?
1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea has a molecular weight of 364.93 g/mol, XLogP of 3.25, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 2208984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).