1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea

C12H13N3S2 — CID 115731922

IUPAC1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea
SMILESS=C(NCCc1cscn1)Nc1ccccc1
InChIInChI=1S/C12H13N3S2/c16-12(15-10-4-2-1-3-5-10)13-7-6-11-8-17-9-14-11/h1-5,8-9H,6-7H2,(H2,13,15,16)
InChIKeyUWSCNFHVXMNIJX-UHFFFAOYSA-N
MW263.39 g/mol
LogP2.67
Rot. Bonds4

About 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea

1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea (PubChem CID 115731922) has the molecular formula C12H13N3S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea
PubChem CID115731922
Molecular FormulaC12H13N3S2
Molecular Weight263.39 g/mol
Exact Mass263.06
IUPAC Name1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea
SMILESS=C(NCCc1cscn1)Nc1ccccc1
InChIInChI=1S/C12H13N3S2/c16-12(15-10-4-2-1-3-5-10)13-7-6-11-8-17-9-14-11/h1-5,8-9H,6-7H2,(H2,13,15,16)
InChIKeyUWSCNFHVXMNIJX-UHFFFAOYSA-N
XLogP2.67
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(1,3-thiazol-4-ylmethoxy)thiourea
CID 3034561
1-propyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea
CID 115731914
1-(3-chlorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 110284890
1-[2-(1,3-thiazol-4-yl)ethyl]-3-[4-(2,2,2-trifluoroethyl)phenyl]urea
CID 75432219
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-[3-(1-hydroxyethyl)phenyl]-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 63824187
N-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63829197
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
CID 3561930
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
CID 104693343
1-(3-bromo-4-fluorophenyl)-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 75432221

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea (CID 115731922) is 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea is S=C(NCCc1cscn1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea?
The InChIKey is UWSCNFHVXMNIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S2/c16-12(15-10-4-2-1-3-5-10)13-7-6-11-8-17-9-14-11/h1-5,8-9H,6-7H2,(H2,13,15,16).
What are the key properties of 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea?
1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea has a molecular weight of 263.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 115731922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).