1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C15H17N3O2S2 — CID 27518162

IUPAC1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=C(NNC(=S)NC[C@@H]1CCCO1)c1csc2ccccc12
InChIInChI=1S/C15H17N3O2S2/c19-14(12-9-22-13-6-2-1-5-11(12)13)17-18-15(21)16-8-10-4-3-7-20-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H2,16,18,21)/t10-/m0/s1
InChIKeyVFCSSDOTVPGJQV-JTQLQIEISA-N
MW335.45 g/mol
LogP2.19
Rot. Bonds3

About 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 27518162) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID27518162
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=C(NNC(=S)NC[C@@H]1CCCO1)c1csc2ccccc12
InChIInChI=1S/C15H17N3O2S2/c19-14(12-9-22-13-6-2-1-5-11(12)13)17-18-15(21)16-8-10-4-3-7-20-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H2,16,18,21)/t10-/m0/s1
InChIKeyVFCSSDOTVPGJQV-JTQLQIEISA-N
XLogP2.19
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-(oxolan-2-ylmethyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 17375034
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
1-[(3-methylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47005571
1-benzothiophen-3-yl(oxolan-2-yl)methanone
CID 43161875
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-[[(2S)-oxolan-2-yl]methyl]-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 27000622

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 27518162) is 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=C(NNC(=S)NC[C@@H]1CCCO1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is VFCSSDOTVPGJQV-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N3O2S2/c19-14(12-9-22-13-6-2-1-5-11(12)13)17-18-15(21)16-8-10-4-3-7-20-10/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,19)(H2,16,18,21)/t10-/m0/s1.
What are the key properties of 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 335.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 27518162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).