1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C14H19ClN2OS — CID 8676585

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H](NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2OS/c1-10(11-4-6-12(15)7-5-11)17-14(19)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,17,19)/t10-,13-/m0/s1
InChIKeyIKRPRPWZFKFKGF-GWCFXTLKSA-N
MW298.84 g/mol
LogP3.04
Rot. Bonds4

About 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8676585) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8676585
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@H](NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2OS/c1-10(11-4-6-12(15)7-5-11)17-14(19)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,17,19)/t10-,13-/m0/s1
InChIKeyIKRPRPWZFKFKGF-GWCFXTLKSA-N
XLogP3.04
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
CID 970172
1-[1-(4-chlorophenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 17182016
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8696676
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979217
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 30405119
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8676585) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C[C@H](NC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is IKRPRPWZFKFKGF-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-10(11-4-6-12(15)7-5-11)17-14(19)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H2,16,17,19)/t10-,13-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 298.84 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8676585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).