1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea

C16H15N5O3S — CID 86665418

IUPAC1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1cccc2c1ncn2C
InChIInChI=1S/C16H15N5O3S/c1-20-9-17-15-11(4-3-5-13(15)20)18-16(25)19-12-8-10(21(22)23)6-7-14(12)24-2/h3-9H,1-2H3,(H2,18,19,25)
InChIKeySZBXPWWDPKEHNJ-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.30
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea

1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea (PubChem CID 86665418) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
PubChem CID86665418
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1cccc2c1ncn2C
InChIInChI=1S/C16H15N5O3S/c1-20-9-17-15-11(4-3-5-13(15)20)18-16(25)19-12-8-10(21(22)23)6-7-14(12)24-2/h3-9H,1-2H3,(H2,18,19,25)
InChIKeySZBXPWWDPKEHNJ-UHFFFAOYSA-N
XLogP3.30
TPSA94.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxy-5-nitrophenyl)-3-pyridin-3-ylthiourea
CID 23733552
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576
N-(2-chloro-3-pyridinyl)-N'-(2-methoxy-5-nitrophenyl)oxamide
CID 108520495
1-(2-methoxy-5-methylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686414
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188306
6-amino-N-(2-methoxy-5-nitrophenyl)pyridine-2-carboxamide
CID 62240083
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
N-(2-methoxy-4-nitrophenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine
CID 87944407
2-chloro-N-(2-methoxy-5-nitrophenyl)pyridine-3-carboxamide
CID 4525624
3-(2-methoxy-5-nitrophenyl)-1,1-diphenylurea
CID 3430269
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea (CID 86665418) is 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea is COc1ccc([N+](=O)[O-])cc1NC(=S)Nc1cccc2c1ncn2C.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea?
The InChIKey is SZBXPWWDPKEHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-20-9-17-15-11(4-3-5-13(15)20)18-16(25)19-12-8-10(21(22)23)6-7-14(12)24-2/h3-9H,1-2H3,(H2,18,19,25).
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea?
1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea has a molecular weight of 357.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-3-(1-methylbenzimidazol-4-yl)thiourea is sourced from PubChem (CID 86665418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).