1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea

C20H25ClN4O3S2 — CID 3691406

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea
SMILESCCCCCSc1ncccc1C(=O)NNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C20H25ClN4O3S2/c1-4-5-6-10-30-19-13(8-7-9-22-19)18(26)24-25-20(29)23-15-12-16(27-2)14(21)11-17(15)28-3/h7-9,11-12H,4-6,10H2,1-3H3,(H,24,26)(H2,23,25,29)
InChIKeyBCCRPXZWOZIVMA-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.67
Rot. Bonds9

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea (PubChem CID 3691406) has the molecular formula C20H25ClN4O3S2 and a molecular weight of 469.03 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea
PubChem CID3691406
Molecular FormulaC20H25ClN4O3S2
Molecular Weight469.03 g/mol
Exact Mass468.11
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea
SMILESCCCCCSc1ncccc1C(=O)NNC(=S)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C20H25ClN4O3S2/c1-4-5-6-10-30-19-13(8-7-9-22-19)18(26)24-25-20(29)23-15-12-16(27-2)14(21)11-17(15)28-3/h7-9,11-12H,4-6,10H2,1-3H3,(H,24,26)(H2,23,25,29)
InChIKeyBCCRPXZWOZIVMA-UHFFFAOYSA-N
XLogP4.67
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(4-bromophenyl)sulfanyl-N-(4-chloro-2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 55330294
2-pentylsulfanyl-N-phenylpyridine-3-carboxamide
CID 15015989
pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
CID 3736152
3-bromo-N-(4-chloro-2,5-dimethoxyphenyl)pyridine-2-carboxamide
CID 107517707
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
CID 3671282
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17314585
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
2-amino-N-(4-chloro-2,5-dimethoxyphenyl)hexanamide
CID 60853463
2-bromo-N-(2-chloro-4,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 103754076
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea (CID 3691406) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea is CCCCCSc1ncccc1C(=O)NNC(=S)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea?
The InChIKey is BCCRPXZWOZIVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S2/c1-4-5-6-10-30-19-13(8-7-9-22-19)18(26)24-25-20(29)23-15-12-16(27-2)14(21)11-17(15)28-3/h7-9,11-12H,4-6,10H2,1-3H3,(H,24,26)(H2,23,25,29).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea has a molecular weight of 469.03 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 3691406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).