1-phenyl-3-(thian-4-yl)thiourea

C12H16N2S2 — CID 115599642

IUPAC1-phenyl-3-(thian-4-yl)thiourea
SMILESS=C(Nc1ccccc1)NC1CCSCC1
InChIInChI=1S/C12H16N2S2/c15-12(13-10-4-2-1-3-5-10)14-11-6-8-16-9-7-11/h1-5,11H,6-9H2,(H2,13,14,15)
InChIKeyDHXKYWJFLJNKEC-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.87
Rot. Bonds2

About 1-phenyl-3-(thian-4-yl)thiourea

1-phenyl-3-(thian-4-yl)thiourea (PubChem CID 115599642) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 1-phenyl-3-(thian-4-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(thian-4-yl)thiourea
PubChem CID115599642
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name1-phenyl-3-(thian-4-yl)thiourea
SMILESS=C(Nc1ccccc1)NC1CCSCC1
InChIInChI=1S/C12H16N2S2/c15-12(13-10-4-2-1-3-5-10)14-11-6-8-16-9-7-11/h1-5,11H,6-9H2,(H2,13,14,15)
InChIKeyDHXKYWJFLJNKEC-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

1-cycloheptyl-3-phenylthiourea
CID 4085620
1-phenyl-3-(thian-3-yl)thiourea
CID 115675091
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CID 7942442
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
1-phenyl-3-(4-propylcyclohexyl)thiourea
CID 115591592
1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119
1-cyclopropyl-3-(3-phenoxyphenyl)thiourea
CID 115570462
1-[(1R,2S)-2-hydroxycyclohexyl]-3-phenylthiourea
CID 41098017
1-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-phenylthiourea
CID 7389662
1-phenyl-3-[(2R,3S)-3-(phenylcarbamothioylamino)-1,4-dioxan-2-yl]thiourea
CID 51562701
2-anilino-N-(thian-4-yl)acetamide;hydrochloride
CID 119765688
1-(3-ethoxycyclobutyl)-3-phenylthiourea
CID 105414637

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(thian-4-yl)thiourea?
The IUPAC name of 1-phenyl-3-(thian-4-yl)thiourea (CID 115599642) is 1-phenyl-3-(thian-4-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(thian-4-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(thian-4-yl)thiourea is S=C(Nc1ccccc1)NC1CCSCC1.
What is the InChIKey of 1-phenyl-3-(thian-4-yl)thiourea?
The InChIKey is DHXKYWJFLJNKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c15-12(13-10-4-2-1-3-5-10)14-11-6-8-16-9-7-11/h1-5,11H,6-9H2,(H2,13,14,15).
What are the key properties of 1-phenyl-3-(thian-4-yl)thiourea?
1-phenyl-3-(thian-4-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-4-yl)thiourea is sourced from PubChem (CID 115599642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).