1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

C14H15ClN4OS — CID 2327853

IUPAC1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C14H15ClN4OS/c1-19-8-4-5-10(19)9-13(20)17-18-14(21)16-12-7-3-2-6-11(12)15/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyBHZQYDYWMPPXGS-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.24
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (PubChem CID 2327853) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
PubChem CID2327853
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC Name1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCn1cccc1CC(=O)NNC(=S)Nc1ccccc1Cl
InChIInChI=1S/C14H15ClN4OS/c1-19-8-4-5-10(19)9-13(20)17-18-14(21)16-12-7-3-2-6-11(12)15/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21)
InChIKeyBHZQYDYWMPPXGS-UHFFFAOYSA-N
XLogP2.24
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (CID 2327853) is 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is Cn1cccc1CC(=O)NNC(=S)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The InChIKey is BHZQYDYWMPPXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-19-8-4-5-10(19)9-13(20)17-18-14(21)16-12-7-3-2-6-11(12)15/h2-8H,9H2,1H3,(H,17,20)(H2,16,18,21).
What are the key properties of 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea has a molecular weight of 322.82 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 2327853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).