1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea

C13H12ClN3O3S — CID 9283923

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccco1
InChIInChI=1S/C13H12ClN3O3S/c1-8(12-3-2-6-20-12)15-13(21)16-11-7-9(17(18)19)4-5-10(11)14/h2-8H,1H3,(H2,15,16,21)/t8-/m0/s1
InChIKeyYHOBMNFRMQHMQL-QMMMGPOBSA-N
MW325.78 g/mol
LogP3.89
Rot. Bonds4

About 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea (PubChem CID 9283923) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
PubChem CID9283923
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccco1
InChIInChI=1S/C13H12ClN3O3S/c1-8(12-3-2-6-20-12)15-13(21)16-11-7-9(17(18)19)4-5-10(11)14/h2-8H,1H3,(H2,15,16,21)/t8-/m0/s1
InChIKeyYHOBMNFRMQHMQL-QMMMGPOBSA-N
XLogP3.89
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.89
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-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943742
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9233103
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
1-(2-chloro-5-nitrophenyl)-3-[3-(furan-2-ylmethoxy)propyl]thiourea
CID 8563965
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564132
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 2621126
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea (CID 9283923) is 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea is C[C@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccco1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea?
The InChIKey is YHOBMNFRMQHMQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-8(12-3-2-6-20-12)15-13(21)16-11-7-9(17(18)19)4-5-10(11)14/h2-8H,1H3,(H2,15,16,21)/t8-/m0/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea has a molecular weight of 325.78 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea is sourced from PubChem (CID 9283923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).