1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea

C12H15ClN4O3S — CID 9088882

IUPAC1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O3S/c1-12(2,3)14-11(21)16-15-10(18)8-6-7(13)4-5-9(8)17(19)20/h4-6H,1-3H3,(H,15,18)(H2,14,16,21)
InChIKeyDPPYREYUDCQIPS-UHFFFAOYSA-N
MW330.80 g/mol
LogP2.16
Rot. Bonds2

About 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea

1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea (PubChem CID 9088882) has the molecular formula C12H15ClN4O3S and a molecular weight of 330.80 g/mol. Its IUPAC name is 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea
PubChem CID9088882
Molecular FormulaC12H15ClN4O3S
Molecular Weight330.80 g/mol
Exact Mass330.06
IUPAC Name1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O3S/c1-12(2,3)14-11(21)16-15-10(18)8-6-7(13)4-5-9(8)17(19)20/h4-6H,1-3H3,(H,15,18)(H2,14,16,21)
InChIKeyDPPYREYUDCQIPS-UHFFFAOYSA-N
XLogP2.16
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 52.16
H-Bond Donors ≤ 53
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

N'-acetyl-5-chloro-2-nitrobenzohydrazide
CID 60631017
1-[(5-chloro-2-nitrobenzoyl)amino]-3-cyclopentylthiourea
CID 9090111
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
1-[(5-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941907
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428
N-but-3-en-2-yl-5-chloro-2-nitrobenzamide
CID 115692165
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea (CID 9088882) is 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea is CC(C)(C)NC(=S)NNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea?
The InChIKey is DPPYREYUDCQIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O3S/c1-12(2,3)14-11(21)16-15-10(18)8-6-7(13)4-5-9(8)17(19)20/h4-6H,1-3H3,(H,15,18)(H2,14,16,21).
What are the key properties of 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea?
1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea has a molecular weight of 330.80 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 9088882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).