1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea

C18H20N4O3S — CID 8001046

IUPAC1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3S/c1-11(2)13-4-7-15(8-5-13)19-18(26)21-20-17(23)14-6-9-16(22(24)25)12(3)10-14/h4-11H,1-3H3,(H,20,23)(H2,19,21,26)
InChIKeyHHNMHSSYLHQPBO-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.66
Rot. Bonds4

About 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea

1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8001046) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8001046
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O3S/c1-11(2)13-4-7-15(8-5-13)19-18(26)21-20-17(23)14-6-9-16(22(24)25)12(3)10-14/h4-11H,1-3H3,(H,20,23)(H2,19,21,26)
InChIKeyHHNMHSSYLHQPBO-UHFFFAOYSA-N
XLogP3.66
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.66
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

1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469568
N-[4-(acetylcarbamothioylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 5230068
1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 23969053
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-(4-propan-2-ylphenyl)thiourea
CID 9011573
3-methyl-4-nitro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3985310
N'-(4-bromobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 4811360
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea (CID 8001046) is 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea is Cc1cc(C(=O)NNC(=S)Nc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is HHNMHSSYLHQPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-11(2)13-4-7-15(8-5-13)19-18(26)21-20-17(23)14-6-9-16(22(24)25)12(3)10-14/h4-11H,1-3H3,(H,20,23)(H2,19,21,26).
What are the key properties of 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 372.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8001046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).