1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea

C19H22N4OS — CID 102344784

IUPAC1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H22N4OS/c24-18(21-22-19(25)20-16-10-5-2-6-11-16)17-12-7-13-23(17)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,21,24)(H2,20,22,25)/t17-/m0/s1
InChIKeyPATWVHXKCYABIW-KRWDZBQOSA-N
MW354.48 g/mol
LogP2.67
Rot. Bonds4

About 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea

1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea (PubChem CID 102344784) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea
PubChem CID102344784
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C19H22N4OS/c24-18(21-22-19(25)20-16-10-5-2-6-11-16)17-12-7-13-23(17)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,21,24)(H2,20,22,25)/t17-/m0/s1
InChIKeyPATWVHXKCYABIW-KRWDZBQOSA-N
XLogP2.67
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
ethyl N-[(1-benzylpyrrolidine-2-carbonyl)amino]carbamate
CID 60579128
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
1-benzyl-N-[4-(diethylamino)phenyl]pyrrolidine-2-carboxamide
CID 60563181
(2R)-1-benzyl-N-(4-hydroxy-2-methylphenyl)pyrrolidine-2-carboxamide
CID 129392844
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 138108901
(2R)-1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 42461535
(2S)-1-benzyl-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 42461531
(2S)-N-(benzenesulfonyl)-1-benzylpyrrolidine-2-carboxamide
CID 97249158

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea (CID 102344784) is 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea?
The InChIKey is PATWVHXKCYABIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N4OS/c24-18(21-22-19(25)20-16-10-5-2-6-11-16)17-12-7-13-23(17)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,21,24)(H2,20,22,25)/t17-/m0/s1.
What are the key properties of 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea?
1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea has a molecular weight of 354.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-3-phenylthiourea is sourced from PubChem (CID 102344784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).