1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea

C13H13ClN2S2 — CID 5019399

IUPAC1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
SMILESS=C(NCCc1cccs1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2S2/c14-10-3-1-4-11(9-10)16-13(17)15-7-6-12-5-2-8-18-12/h1-5,8-9H,6-7H2,(H2,15,16,17)
InChIKeyPSIDCZMMWOCOPV-UHFFFAOYSA-N
MW296.85 g/mol
LogP3.93
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea

1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 5019399) has the molecular formula C13H13ClN2S2 and a molecular weight of 296.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID5019399
Molecular FormulaC13H13ClN2S2
Molecular Weight296.85 g/mol
Exact Mass296.02
IUPAC Name1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
SMILESS=C(NCCc1cccs1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2S2/c14-10-3-1-4-11(9-10)16-13(17)15-7-6-12-5-2-8-18-12/h1-5,8-9H,6-7H2,(H2,15,16,17)
InChIKeyPSIDCZMMWOCOPV-UHFFFAOYSA-N
XLogP3.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3413685
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
N-(3-chlorophenyl)-4-thiophen-2-ylbutanamide
CID 4820268
3-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 18111212
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
CID 19649987
1-[4-(diethylamino)phenyl]-3-(2-thiophen-2-ylethyl)thiourea
CID 3827341
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea (CID 5019399) is 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea is S=C(NCCc1cccs1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is PSIDCZMMWOCOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S2/c14-10-3-1-4-11(9-10)16-13(17)15-7-6-12-5-2-8-18-12/h1-5,8-9H,6-7H2,(H2,15,16,17).
What are the key properties of 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea?
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 296.85 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 5019399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).