1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea

C14H21N3S — CID 8742724

IUPAC1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC[C@@H](c1ccccc1)N(C)C
InChIInChI=1S/C14H21N3S/c1-4-10-15-14(18)16-11-13(17(2)3)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3,(H2,15,16,18)/t13-/m0/s1
InChIKeySIHSPPQAIMLAMD-ZDUSSCGKSA-N
MW263.41 g/mol
LogP1.94
Rot. Bonds6

About 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea

1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea (PubChem CID 8742724) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea
PubChem CID8742724
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC[C@@H](c1ccccc1)N(C)C
InChIInChI=1S/C14H21N3S/c1-4-10-15-14(18)16-11-13(17(2)3)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3,(H2,15,16,18)/t13-/m0/s1
InChIKeySIHSPPQAIMLAMD-ZDUSSCGKSA-N
XLogP1.94
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
N'-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-prop-2-enyloxamide
CID 7639168
1-methyl-1-phenyl-3-prop-2-enylthiourea
CID 13360327
1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501843
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 129377418
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 8771362
(E)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]but-2-enamide
CID 97053049
N-[2-(dimethylamino)-2-phenylethyl]benzamide;hydrochloride
CID 20994991
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(2-phenylethyl)thiourea
CID 8696752
(2R)-2-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 39869905

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea (CID 8742724) is 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea is C=CCNC(=S)NC[C@@H](c1ccccc1)N(C)C.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea?
The InChIKey is SIHSPPQAIMLAMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3S/c1-4-10-15-14(18)16-11-13(17(2)3)12-8-6-5-7-9-12/h4-9,13H,1,10-11H2,2-3H3,(H2,15,16,18)/t13-/m0/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea?
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea has a molecular weight of 263.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 8742724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).