1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea

C11H11ClN4O2S — CID 146579436

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)CC#N
InChIInChI=1S/C11H11ClN4O2S/c1-18-9-3-2-7(12)6-8(9)14-11(19)16-15-10(17)4-5-13/h2-3,6H,4H2,1H3,(H,15,17)(H2,14,16,19)
InChIKeySKFNXDFBCKUTKE-UHFFFAOYSA-N
MW298.76 g/mol
LogP1.58
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea (PubChem CID 146579436) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
PubChem CID146579436
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)CC#N
InChIInChI=1S/C11H11ClN4O2S/c1-18-9-3-2-7(12)6-8(9)14-11(19)16-15-10(17)4-5-13/h2-3,6H,4H2,1H3,(H,15,17)(H2,14,16,19)
InChIKeySKFNXDFBCKUTKE-UHFFFAOYSA-N
XLogP1.58
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-cyanoacetyl)amino]-3-(2,5-dichlorophenyl)thiourea
CID 146579570
1-(3-chloro-4-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 130360991
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 17283054
1-(5-chloro-2-methoxyphenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373111
1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
CID 4160329
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
CID 17378277
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea
CID 17371485
1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 2211471
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea (CID 146579436) is 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea is COc1ccc(Cl)cc1NC(=S)NNC(=O)CC#N.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea?
The InChIKey is SKFNXDFBCKUTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-18-9-3-2-7(12)6-8(9)14-11(19)16-15-10(17)4-5-13/h2-3,6H,4H2,1H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea has a molecular weight of 298.76 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea is sourced from PubChem (CID 146579436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).