1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

C12H19ClN4OS — CID 19571935

IUPAC1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCn1cc(Cl)c(CNC(=S)NCC2CCCO2)n1
InChIInChI=1S/C12H19ClN4OS/c1-2-17-8-10(13)11(16-17)7-15-12(19)14-6-9-4-3-5-18-9/h8-9H,2-7H2,1H3,(H2,14,15,19)
InChIKeyOHVHPWNHOSSFPQ-UHFFFAOYSA-N
MW302.83 g/mol
LogP1.70
Rot. Bonds5

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

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19571935) has the molecular formula C12H19ClN4OS and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19571935
Molecular FormulaC12H19ClN4OS
Molecular Weight302.83 g/mol
Exact Mass302.10
IUPAC Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCCn1cc(Cl)c(CNC(=S)NCC2CCCO2)n1
InChIInChI=1S/C12H19ClN4OS/c1-2-17-8-10(13)11(16-17)7-15-12(19)14-6-9-4-3-5-18-9/h8-9H,2-7H2,1H3,(H2,14,15,19)
InChIKeyOHVHPWNHOSSFPQ-UHFFFAOYSA-N
XLogP1.70
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19573140
1-ethyl-3-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3,4-diamine
CID 97298341
1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133219907
1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389873
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924
1-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 19571935) is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is CCn1cc(Cl)c(CNC(=S)NCC2CCCO2)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is OHVHPWNHOSSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4OS/c1-2-17-8-10(13)11(16-17)7-15-12(19)14-6-9-4-3-5-18-9/h8-9H,2-7H2,1H3,(H2,14,15,19).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 302.83 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19571935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).