1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea

C17H27N5O3S — CID 9272424

IUPAC1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N5O3S/c1-4-5-6-7-12(2)11-19-17(26)21-20-16(23)13-8-9-14(18-3)15(10-13)22(24)25/h8-10,12,18H,4-7,11H2,1-3H3,(H,20,23)(H2,19,21,26)/t12-/m1/s1
InChIKeyFGUBABIMHZXQIT-GFCCVEGCSA-N
MW381.50 g/mol
LogP2.96
Rot. Bonds9

About 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea

1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea (PubChem CID 9272424) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea.

Molecular Properties

Compound Name1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
PubChem CID9272424
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N5O3S/c1-4-5-6-7-12(2)11-19-17(26)21-20-16(23)13-8-9-14(18-3)15(10-13)22(24)25/h8-10,12,18H,4-7,11H2,1-3H3,(H,20,23)(H2,19,21,26)/t12-/m1/s1
InChIKeyFGUBABIMHZXQIT-GFCCVEGCSA-N
XLogP2.96
TPSA108.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
CID 9328086
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
CID 9327938
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150303
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328347
N'-(4-chlorobenzoyl)-4-(methylamino)-3-nitrobenzohydrazide
CID 9431711
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150291
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
CID 42988195
4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 49416436
4-(methylamino)-N'-(2-methylbenzoyl)-3-nitrobenzohydrazide
CID 9150351
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
The IUPAC name of 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea (CID 9272424) is 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea.
What is the SMILES notation for 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
The canonical SMILES for 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea is CCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
The InChIKey is FGUBABIMHZXQIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-4-5-6-7-12(2)11-19-17(26)21-20-16(23)13-8-9-14(18-3)15(10-13)22(24)25/h8-10,12,18H,4-7,11H2,1-3H3,(H,20,23)(H2,19,21,26)/t12-/m1/s1.
What are the key properties of 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea?
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea has a molecular weight of 381.50 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea is sourced from PubChem (CID 9272424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).