1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C12H15ClN4O4S — CID 9478236

IUPAC1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN4O4S/c1-7(6-21-2)14-12(22)16-15-11(18)9-5-8(17(19)20)3-4-10(9)13/h3-5,7H,6H2,1-2H3,(H,15,18)(H2,14,16,22)/t7-/m1/s1
InChIKeyVBRYWWVVZKCEID-SSDOTTSWSA-N
MW346.80 g/mol
LogP1.39
Rot. Bonds5

About 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9478236) has the molecular formula C12H15ClN4O4S and a molecular weight of 346.80 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9478236
Molecular FormulaC12H15ClN4O4S
Molecular Weight346.80 g/mol
Exact Mass346.05
IUPAC Name1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN4O4S/c1-7(6-21-2)14-12(22)16-15-11(18)9-5-8(17(19)20)3-4-10(9)13/h3-5,7H,6H2,1-2H3,(H,15,18)(H2,14,16,22)/t7-/m1/s1
InChIKeyVBRYWWVVZKCEID-SSDOTTSWSA-N
XLogP1.39
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(methylsulfamoyl)benzoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477944
1-[(2R)-1-methoxypropan-2-yl]-3-[[2-(4-nitrophenyl)acetyl]amino]thiourea
CID 9478840
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
1-[(2R)-1-methoxypropan-2-yl]-3-[(2,4,5-trimethoxybenzoyl)amino]thiourea
CID 9478668
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-chloro-N'-(3,5-dimethoxybenzoyl)-5-nitrobenzohydrazide
CID 4878023
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9478236) is 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is VBRYWWVVZKCEID-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15ClN4O4S/c1-7(6-21-2)14-12(22)16-15-11(18)9-5-8(17(19)20)3-4-10(9)13/h3-5,7H,6H2,1-2H3,(H,15,18)(H2,14,16,22)/t7-/m1/s1.
What are the key properties of 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 346.80 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrobenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9478236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).