1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea

C13H16N4O3S — CID 3394813

IUPAC1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3S/c1-8(2)7-14-13(21)16-15-12(18)10-6-4-5-9(3)11(10)17(19)20/h4-6H,1,7H2,2-3H3,(H,15,18)(H2,14,16,21)
InChIKeyAROLQXGFGSUAQA-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.59
Rot. Bonds4

About 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea

1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 3394813) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
PubChem CID3394813
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NNC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3S/c1-8(2)7-14-13(21)16-15-12(18)10-6-4-5-9(3)11(10)17(19)20/h4-6H,1,7H2,2-3H3,(H,15,18)(H2,14,16,21)
InChIKeyAROLQXGFGSUAQA-UHFFFAOYSA-N
XLogP1.59
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea
CID 8625821
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea (CID 3394813) is 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NNC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is AROLQXGFGSUAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8(2)7-14-13(21)16-15-12(18)10-6-4-5-9(3)11(10)17(19)20/h4-6H,1,7H2,2-3H3,(H,15,18)(H2,14,16,21).
What are the key properties of 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea?
1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 308.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-nitrobenzoyl)amino]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 3394813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).