1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C12H14ClN3O3S — CID 8618647

IUPAC1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)NC[C@@H]2CCCO2)ccc1Cl
InChIInChI=1S/C12H14ClN3O3S/c13-10-4-3-8(6-11(10)16(17)18)15-12(20)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15,20)/t9-/m0/s1
InChIKeyGVNZJHSRROSZIL-VIFPVBQESA-N
MW315.78 g/mol
LogP2.71
Rot. Bonds4

About 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8618647) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8618647
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=[N+]([O-])c1cc(NC(=S)NC[C@@H]2CCCO2)ccc1Cl
InChIInChI=1S/C12H14ClN3O3S/c13-10-4-3-8(6-11(10)16(17)18)15-12(20)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15,20)/t9-/m0/s1
InChIKeyGVNZJHSRROSZIL-VIFPVBQESA-N
XLogP2.71
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
CID 8684649
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729222
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2105675
3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131666

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8618647) is 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=[N+]([O-])c1cc(NC(=S)NC[C@@H]2CCCO2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is GVNZJHSRROSZIL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c13-10-4-3-8(6-11(10)16(17)18)15-12(20)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15,20)/t9-/m0/s1.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 315.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8618647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).