1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C14H24ClN5OS — CID 9175819

IUPAC1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCCCCn1nc(C)c(/C=N\NC(=S)N[C@H](C)COC)c1Cl
InChIInChI=1S/C14H24ClN5OS/c1-5-6-7-20-13(15)12(11(3)19-20)8-16-18-14(22)17-10(2)9-21-4/h8,10H,5-7,9H2,1-4H3,(H2,17,18,22)/b16-8-/t10-/m1/s1
InChIKeyMQMYVMBJSBCOEG-NUEDXCKTSA-N
MW345.90 g/mol
LogP2.48
Rot. Bonds8

About 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175819) has the molecular formula C14H24ClN5OS and a molecular weight of 345.90 g/mol. Its IUPAC name is 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9175819
Molecular FormulaC14H24ClN5OS
Molecular Weight345.90 g/mol
Exact Mass345.14
IUPAC Name1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCCCCn1nc(C)c(/C=N\NC(=S)N[C@H](C)COC)c1Cl
InChIInChI=1S/C14H24ClN5OS/c1-5-6-7-20-13(15)12(11(3)19-20)8-16-18-14(22)17-10(2)9-21-4/h8,10H,5-7,9H2,1-4H3,(H2,17,18,22)/b16-8-/t10-/m1/s1
InChIKeyMQMYVMBJSBCOEG-NUEDXCKTSA-N
XLogP2.48
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175692
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
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1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-2-carboxamide
CID 9015692
4-bromo-N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 8983324
4-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295720
1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
CID 4013966
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175874
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide
CID 6871591

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9175819) is 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is CCCCn1nc(C)c(/C=N\NC(=S)N[C@H](C)COC)c1Cl.
What is the InChIKey of 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is MQMYVMBJSBCOEG-NUEDXCKTSA-N. The full InChI is InChI=1S/C14H24ClN5OS/c1-5-6-7-20-13(15)12(11(3)19-20)8-16-18-14(22)17-10(2)9-21-4/h8,10H,5-7,9H2,1-4H3,(H2,17,18,22)/b16-8-/t10-/m1/s1.
What are the key properties of 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 345.90 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).