1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C17H20ClN5OS — CID 4856078

IUPAC1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=S)NCC1CCCO1
InChIInChI=1S/C17H20ClN5OS/c1-12-15(16(18)23(22-12)13-6-3-2-4-7-13)11-20-21-17(25)19-10-14-8-5-9-24-14/h2-4,6-7,11,14H,5,8-10H2,1H3,(H2,19,21,25)
InChIKeyRLEPKUZOBBXJGH-UHFFFAOYSA-N
MW377.90 g/mol
LogP2.81
Rot. Bonds5

About 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4856078) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4856078
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=S)NCC1CCCO1
InChIInChI=1S/C17H20ClN5OS/c1-12-15(16(18)23(22-12)13-6-3-2-4-7-13)11-20-21-17(25)19-10-14-8-5-9-24-14/h2-4,6-7,11,14H,5,8-10H2,1H3,(H2,19,21,25)
InChIKeyRLEPKUZOBBXJGH-UHFFFAOYSA-N
XLogP2.81
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.81
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

1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40881483
1-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5188351
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410457
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800
1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3881259
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 4856078) is 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is RLEPKUZOBBXJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5OS/c1-12-15(16(18)23(22-12)13-6-3-2-4-7-13)11-20-21-17(25)19-10-14-8-5-9-24-14/h2-4,6-7,11,14H,5,8-10H2,1H3,(H2,19,21,25).
What are the key properties of 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 377.90 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4856078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).