1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea

C12H19ClN4OS — CID 19573140

IUPAC1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCCCn1cc(Cl)cn1)NCC1CCCO1
InChIInChI=1S/C12H19ClN4OS/c13-10-7-16-17(9-10)5-2-4-14-12(19)15-8-11-3-1-6-18-11/h7,9,11H,1-6,8H2,(H2,14,15,19)
InChIKeyAGIWAPBEYYNJJB-UHFFFAOYSA-N
MW302.83 g/mol
LogP1.57
Rot. Bonds6

About 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea

1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 19573140) has the molecular formula C12H19ClN4OS and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID19573140
Molecular FormulaC12H19ClN4OS
Molecular Weight302.83 g/mol
Exact Mass302.10
IUPAC Name1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCCCn1cc(Cl)cn1)NCC1CCCO1
InChIInChI=1S/C12H19ClN4OS/c13-10-7-16-17(9-10)5-2-4-14-12(19)15-8-11-3-1-6-18-11/h7,9,11H,1-6,8H2,(H2,14,15,19)
InChIKeyAGIWAPBEYYNJJB-UHFFFAOYSA-N
XLogP1.57
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-methylpyrazol-1-yl)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389873
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 4768948
1-(1-benzylpyrazol-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389953
1-dodecyl-3-(oxolan-2-ylmethyl)thiourea
CID 19651400
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111137835
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19571935
1-[3-(dimethylamino)propyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27450952
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea (CID 19573140) is 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea is S=C(NCCCn1cc(Cl)cn1)NCC1CCCO1.
What is the InChIKey of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is AGIWAPBEYYNJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4OS/c13-10-7-16-17(9-10)5-2-4-14-12(19)15-8-11-3-1-6-18-11/h7,9,11H,1-6,8H2,(H2,14,15,19).
What are the key properties of 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea?
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 302.83 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloropyrazol-1-yl)propyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 19573140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).