1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea

C16H23N5O2S — CID 52991456

IUPAC1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)C1CC(c2ccccc2)NN1
InChIInChI=1S/C16H23N5O2S/c22-15(20-21-16(24)17-10-12-7-4-8-23-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-3,5-6,12-14,18-19H,4,7-10H2,(H,20,22)(H2,17,21,24)
InChIKeyCAZSBTHXHUYQLQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP0.27
Rot. Bonds4

About 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea

1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea (PubChem CID 52991456) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea
PubChem CID52991456
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)C1CC(c2ccccc2)NN1
InChIInChI=1S/C16H23N5O2S/c22-15(20-21-16(24)17-10-12-7-4-8-23-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-3,5-6,12-14,18-19H,4,7-10H2,(H,20,22)(H2,17,21,24)
InChIKeyCAZSBTHXHUYQLQ-UHFFFAOYSA-N
XLogP0.27
TPSA86.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
cis-(1R,2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 41098263
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2209397
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea (CID 52991456) is 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea is O=C(NNC(=S)NCC1CCCO1)C1CC(c2ccccc2)NN1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea?
The InChIKey is CAZSBTHXHUYQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c22-15(20-21-16(24)17-10-12-7-4-8-23-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-3,5-6,12-14,18-19H,4,7-10H2,(H,20,22)(H2,17,21,24).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea?
1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea has a molecular weight of 349.46 g/mol, XLogP of 0.27, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea is sourced from PubChem (CID 52991456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).