1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea

C12H16N2OS — CID 92527157

IUPAC1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc([C@@H](C)O)c1
InChIInChI=1S/C12H16N2OS/c1-3-7-13-12(16)14-11-6-4-5-10(8-11)9(2)15/h3-6,8-9,15H,1,7H2,2H3,(H2,13,14,16)/t9-/m1/s1
InChIKeyRDNZATMMGPUHKB-SECBINFHSA-N
MW236.34 g/mol
LogP2.21
Rot. Bonds4

About 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea

1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea (PubChem CID 92527157) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
PubChem CID92527157
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1cccc([C@@H](C)O)c1
InChIInChI=1S/C12H16N2OS/c1-3-7-13-12(16)14-11-6-4-5-10(8-11)9(2)15/h3-6,8-9,15H,1,7H2,2H3,(H2,13,14,16)/t9-/m1/s1
InChIKeyRDNZATMMGPUHKB-SECBINFHSA-N
XLogP2.21
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
1-[3-(1-hydroxyethyl)phenyl]-3-propan-2-ylthiourea
CID 134097128
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
1-butyl-3-(3-propan-2-ylphenyl)thiourea
CID 113218399
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
4-[1-(3-acetamidophenyl)ethylcarbamoylamino]-N-prop-2-enylbenzamide
CID 55834926

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea (CID 92527157) is 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1cccc([C@@H](C)O)c1.
What is the InChIKey of 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea?
The InChIKey is RDNZATMMGPUHKB-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-7-13-12(16)14-11-6-4-5-10(8-11)9(2)15/h3-6,8-9,15H,1,7H2,2H3,(H2,13,14,16)/t9-/m1/s1.
What are the key properties of 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea?
1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea has a molecular weight of 236.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 92527157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).