1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea

C13H24N6S4 — CID 88759911

IUPAC1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1cn[nH]c1CSCCNC(=S)NC
InChIInChI=1S/C13H24N6S4/c1-14-12(20)16-3-5-22-8-10-7-18-19-11(10)9-23-6-4-17-13(21)15-2/h7H,3-6,8-9H2,1-2H3,(H,18,19)(H2,14,16,20)(H2,15,17,21)
InChIKeyVDDLJOPRJLNYCU-UHFFFAOYSA-N
MW392.65 g/mol
LogP1.06
Rot. Bonds10

About 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea

1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 88759911) has the molecular formula C13H24N6S4 and a molecular weight of 392.65 g/mol. Its IUPAC name is 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea
PubChem CID88759911
Molecular FormulaC13H24N6S4
Molecular Weight392.65 g/mol
Exact Mass392.09
IUPAC Name1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1cn[nH]c1CSCCNC(=S)NC
InChIInChI=1S/C13H24N6S4/c1-14-12(20)16-3-5-22-8-10-7-18-19-11(10)9-23-6-4-17-13(21)15-2/h7H,3-6,8-9H2,1-2H3,(H,18,19)(H2,14,16,20)(H2,15,17,21)
InChIKeyVDDLJOPRJLNYCU-UHFFFAOYSA-N
XLogP1.06
TPSA76.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.65
LogP ≤ 51.06
H-Bond Donors ≤ 55
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-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea (CID 88759911) is 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea is CNC(=S)NCCSCc1cn[nH]c1CSCCNC(=S)NC.
What is the InChIKey of 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea?
The InChIKey is VDDLJOPRJLNYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6S4/c1-14-12(20)16-3-5-22-8-10-7-18-19-11(10)9-23-6-4-17-13(21)15-2/h7H,3-6,8-9H2,1-2H3,(H,18,19)(H2,14,16,20)(H2,15,17,21).
What are the key properties of 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea?
1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 392.65 g/mol, XLogP of 1.06, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[4-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]-1H-pyrazol-5-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 88759911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).