1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C13H16ClN3O2S — CID 47102501

IUPAC1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c14-11-6-2-1-5-10(11)12(18)16-17-13(20)15-8-9-4-3-7-19-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,18)(H2,15,17,20)
InChIKeyJDPJVTHGLMRJRS-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.63
Rot. Bonds3

About 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 47102501) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID47102501
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c14-11-6-2-1-5-10(11)12(18)16-17-13(20)15-8-9-4-3-7-19-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,18)(H2,15,17,20)
InChIKeyJDPJVTHGLMRJRS-UHFFFAOYSA-N
XLogP1.63
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
2-[(2-chlorobenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935508
1-(1-benzothiophene-3-carbonylamino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27518162
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
2-chloro-N-[2,5-diethoxy-4-(oxolan-2-ylmethylcarbamothioylamino)phenyl]benzamide
CID 5174587
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 47102501) is 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is O=C(NNC(=S)NCC1CCCO1)c1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is JDPJVTHGLMRJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-11-6-2-1-5-10(11)12(18)16-17-13(20)15-8-9-4-3-7-19-9/h1-2,5-6,9H,3-4,7-8H2,(H,16,18)(H2,15,17,20).
What are the key properties of 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 313.81 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 47102501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).