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

C14H21ClN6S — CID 19334180

IUPAC1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(CCCNC(=S)Nc2cnn(C)c2C)c(C)c1Cl
InChIInChI=1S/C14H21ClN6S/c1-9-13(15)11(3)21(19-9)7-5-6-16-14(22)18-12-8-17-20(4)10(12)2/h8H,5-7H2,1-4H3,(H2,16,18,22)
InChIKeyPORLOQOZPQPNLV-UHFFFAOYSA-N
MW340.88 g/mol
LogP2.57
Rot. Bonds5

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

1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 19334180) has the molecular formula C14H21ClN6S and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
PubChem CID19334180
Molecular FormulaC14H21ClN6S
Molecular Weight340.88 g/mol
Exact Mass340.12
IUPAC Name1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(CCCNC(=S)Nc2cnn(C)c2C)c(C)c1Cl
InChIInChI=1S/C14H21ClN6S/c1-9-13(15)11(3)21(19-9)7-5-6-16-14(22)18-12-8-17-20(4)10(12)2/h8H,5-7H2,1-4H3,(H2,16,18,22)
InChIKeyPORLOQOZPQPNLV-UHFFFAOYSA-N
XLogP2.57
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.57
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-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea (CID 19334180) is 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is Cc1nn(CCCNC(=S)Nc2cnn(C)c2C)c(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is PORLOQOZPQPNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN6S/c1-9-13(15)11(3)21(19-9)7-5-6-16-14(22)18-12-8-17-20(4)10(12)2/h8H,5-7H2,1-4H3,(H2,16,18,22).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea?
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 340.88 g/mol, XLogP of 2.57, 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-3,5-dimethylpyrazol-1-yl)propyl]-3-(1,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19334180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).