1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea

C18H19N5O4S — CID 170607439

IUPAC1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2nc3c(OC)cccc3[nH]2)cc1OC
InChIInChI=1S/C18H19N5O4S/c1-25-12-8-7-10(9-14(12)27-3)16(24)22-23-18(28)21-17-19-11-5-4-6-13(26-2)15(11)20-17/h4-9H,1-3H3,(H,22,24)(H3,19,20,21,23,28)
InChIKeyPFNQZQFPHFPNOY-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.22
Rot. Bonds5

About 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea

1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea (PubChem CID 170607439) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea
PubChem CID170607439
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea
SMILESCOc1ccc(C(=O)NNC(=S)Nc2nc3c(OC)cccc3[nH]2)cc1OC
InChIInChI=1S/C18H19N5O4S/c1-25-12-8-7-10(9-14(12)27-3)16(24)22-23-18(28)21-17-19-11-5-4-6-13(26-2)15(11)20-17/h4-9H,1-3H3,(H,22,24)(H3,19,20,21,23,28)
InChIKeyPFNQZQFPHFPNOY-UHFFFAOYSA-N
XLogP2.22
TPSA109.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972066
N'-(3,4-dimethoxybenzoyl)-2,6-dimethoxybenzohydrazide
CID 1210380
2-[(6,7-dimethoxynaphthalene-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58724408
[2-(methoxycarbonylamino)-1H-benzimidazol-4-yl] 3,4,5-trimethoxybenzoate
CID 10201033
4-(difluoromethoxy)-N-(1H-imidazo[4,5-b]pyridin-2-yl)-3-methoxybenzamide
CID 71847600
2,6-dichloro-N'-(3,4-dimethoxybenzoyl)benzohydrazide
CID 78770574
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
methyl 3-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]benzoate
CID 17175462
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
1-(3-chloro-4-fluorophenyl)-3-[(3,4-dimethoxybenzoyl)amino]thiourea
CID 8625029
4-[(4-methoxy-1H-benzimidazol-2-yl)amino]phenol
CID 143998312
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea (CID 170607439) is 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea is COc1ccc(C(=O)NNC(=S)Nc2nc3c(OC)cccc3[nH]2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea?
The InChIKey is PFNQZQFPHFPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-25-12-8-7-10(9-14(12)27-3)16(24)22-23-18(28)21-17-19-11-5-4-6-13(26-2)15(11)20-17/h4-9H,1-3H3,(H,22,24)(H3,19,20,21,23,28).
What are the key properties of 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea?
1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea has a molecular weight of 401.45 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxybenzoyl)amino]-3-(4-methoxy-1H-benzimidazol-2-yl)thiourea is sourced from PubChem (CID 170607439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).