1-phenyl-3-(thian-3-yl)thiourea

C12H16N2S2 — CID 115675091

IUPAC1-phenyl-3-(thian-3-yl)thiourea
SMILESS=C(Nc1ccccc1)NC1CCCSC1
InChIInChI=1S/C12H16N2S2/c15-12(13-10-5-2-1-3-6-10)14-11-7-4-8-16-9-11/h1-3,5-6,11H,4,7-9H2,(H2,13,14,15)
InChIKeyBWPARSCLTZFGHE-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.87
Rot. Bonds2

About 1-phenyl-3-(thian-3-yl)thiourea

1-phenyl-3-(thian-3-yl)thiourea (PubChem CID 115675091) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 1-phenyl-3-(thian-3-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(thian-3-yl)thiourea
PubChem CID115675091
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name1-phenyl-3-(thian-3-yl)thiourea
SMILESS=C(Nc1ccccc1)NC1CCCSC1
InChIInChI=1S/C12H16N2S2/c15-12(13-10-5-2-1-3-6-10)14-11-7-4-8-16-9-11/h1-3,5-6,11H,4,7-9H2,(H2,13,14,15)
InChIKeyBWPARSCLTZFGHE-UHFFFAOYSA-N
XLogP2.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.87
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

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CID 7389662
(2S)-2-amino-4-phenyl-N-(thian-3-yl)butanamide
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1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-phenyl-3-(4-propylcyclohexyl)thiourea
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CID 17263329
trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(thian-3-yl)thiourea?
The IUPAC name of 1-phenyl-3-(thian-3-yl)thiourea (CID 115675091) is 1-phenyl-3-(thian-3-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(thian-3-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(thian-3-yl)thiourea is S=C(Nc1ccccc1)NC1CCCSC1.
What is the InChIKey of 1-phenyl-3-(thian-3-yl)thiourea?
The InChIKey is BWPARSCLTZFGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c15-12(13-10-5-2-1-3-6-10)14-11-7-4-8-16-9-11/h1-3,5-6,11H,4,7-9H2,(H2,13,14,15).
What are the key properties of 1-phenyl-3-(thian-3-yl)thiourea?
1-phenyl-3-(thian-3-yl)thiourea has a molecular weight of 252.41 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(thian-3-yl)thiourea is sourced from PubChem (CID 115675091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).