1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

C14H21ClN6S — CID 19327159

IUPAC1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCc2c(Cl)cnn2C)n1
InChIInChI=1S/C14H21ClN6S/c1-10-7-11(2)21(19-10)6-4-5-16-14(22)17-9-13-12(15)8-18-20(13)3/h7-8H,4-6,9H2,1-3H3,(H2,16,17,22)
InChIKeyBTNCPISCEGJUAU-UHFFFAOYSA-N
MW340.88 g/mol
LogP1.94
Rot. Bonds6

About 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (PubChem CID 19327159) has the molecular formula C14H21ClN6S and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
PubChem CID19327159
Molecular FormulaC14H21ClN6S
Molecular Weight340.88 g/mol
Exact Mass340.12
IUPAC Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
SMILESCc1cc(C)n(CCCNC(=S)NCc2c(Cl)cnn2C)n1
InChIInChI=1S/C14H21ClN6S/c1-10-7-11(2)21(19-10)6-4-5-16-14(22)17-9-13-12(15)8-18-20(13)3/h7-8H,4-6,9H2,1-3H3,(H2,16,17,22)
InChIKeyBTNCPISCEGJUAU-UHFFFAOYSA-N
XLogP1.94
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea (CID 19327159) is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is Cc1cc(C)n(CCCNC(=S)NCc2c(Cl)cnn2C)n1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
The InChIKey is BTNCPISCEGJUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN6S/c1-10-7-11(2)21(19-10)6-4-5-16-14(22)17-9-13-12(15)8-18-20(13)3/h7-8H,4-6,9H2,1-3H3,(H2,16,17,22).
What are the key properties of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea?
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea has a molecular weight of 340.88 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19327159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).