1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea

C11H18ClN5O2S — CID 3392098

IUPAC1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C11H18ClN5O2S/c1-3-19-6-4-5-13-11(20)15-14-10(18)9-8(12)7-17(2)16-9/h7H,3-6H2,1-2H3,(H,14,18)(H2,13,15,20)
InChIKeyDIRPBHZCRNEHFF-UHFFFAOYSA-N
MW319.82 g/mol
LogP0.61
Rot. Bonds6

About 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea

1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea (PubChem CID 3392098) has the molecular formula C11H18ClN5O2S and a molecular weight of 319.82 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
PubChem CID3392098
Molecular FormulaC11H18ClN5O2S
Molecular Weight319.82 g/mol
Exact Mass319.09
IUPAC Name1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl
InChIInChI=1S/C11H18ClN5O2S/c1-3-19-6-4-5-13-11(20)15-14-10(18)9-8(12)7-17(2)16-9/h7H,3-6H2,1-2H3,(H,14,18)(H2,13,15,20)
InChIKeyDIRPBHZCRNEHFF-UHFFFAOYSA-N
XLogP0.61
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea (CID 3392098) is 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
The InChIKey is DIRPBHZCRNEHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O2S/c1-3-19-6-4-5-13-11(20)15-14-10(18)9-8(12)7-17(2)16-9/h7H,3-6H2,1-2H3,(H,14,18)(H2,13,15,20).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea?
1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea has a molecular weight of 319.82 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 3392098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).