1-butyl-3-(2-methyl-5-nitrophenyl)thiourea

C12H17N3O2S — CID 2346110

IUPAC1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
SMILESCCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H17N3O2S/c1-3-4-7-13-12(18)14-11-8-10(15(16)17)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,18)
InChIKeyRANWSHRFPOVPDT-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.99
Rot. Bonds5

About 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea

1-butyl-3-(2-methyl-5-nitrophenyl)thiourea (PubChem CID 2346110) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
PubChem CID2346110
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
SMILESCCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H17N3O2S/c1-3-4-7-13-12(18)14-11-8-10(15(16)17)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,18)
InChIKeyRANWSHRFPOVPDT-UHFFFAOYSA-N
XLogP2.99
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
1-(2-methyl-5-nitrophenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8620220
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
CID 8675667
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?
The IUPAC name of 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea (CID 2346110) is 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?
The canonical SMILES for 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea is CCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?
The InChIKey is RANWSHRFPOVPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-4-7-13-12(18)14-11-8-10(15(16)17)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,18).
What are the key properties of 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea has a molecular weight of 267.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea is sourced from PubChem (CID 2346110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).