1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C18H19ClN4O2S — CID 17269183

IUPAC1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCCCn3ncc(Cl)c3C)ccc12
InChIInChI=1S/C18H19ClN4O2S/c1-11-8-17(24)25-16-9-13(4-5-14(11)16)22-18(26)20-6-3-7-23-12(2)15(19)10-21-23/h4-5,8-10H,3,6-7H2,1-2H3,(H2,20,22,26)
InChIKeyTTYFFBYGMPHMFV-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.64
Rot. Bonds5

About 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 17269183) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID17269183
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NCCCn3ncc(Cl)c3C)ccc12
InChIInChI=1S/C18H19ClN4O2S/c1-11-8-17(24)25-16-9-13(4-5-14(11)16)22-18(26)20-6-3-7-23-12(2)15(19)10-21-23/h4-5,8-10H,3,6-7H2,1-2H3,(H2,20,22,26)
InChIKeyTTYFFBYGMPHMFV-UHFFFAOYSA-N
XLogP3.64
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 17269183) is 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NCCCn3ncc(Cl)c3C)ccc12.
What is the InChIKey of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is TTYFFBYGMPHMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-11-8-17(24)25-16-9-13(4-5-14(11)16)22-18(26)20-6-3-7-23-12(2)15(19)10-21-23/h4-5,8-10H,3,6-7H2,1-2H3,(H2,20,22,26).
What are the key properties of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 390.90 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 17269183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).