1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea

C15H24N4S — CID 101480128

IUPAC1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea
SMILESS=C(NCCCNC[C@@H]1CCCN1)Nc1ccccc1
InChIInChI=1S/C15H24N4S/c20-15(19-13-6-2-1-3-7-13)18-11-5-9-16-12-14-8-4-10-17-14/h1-3,6-7,14,16-17H,4-5,8-12H2,(H2,18,19,20)/t14-/m0/s1
InChIKeyHSZQBDZTMUEEQU-AWEZNQCLSA-N
MW292.45 g/mol
LogP1.70
Rot. Bonds7

About 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea

1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea (PubChem CID 101480128) has the molecular formula C15H24N4S and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea
PubChem CID101480128
Molecular FormulaC15H24N4S
Molecular Weight292.45 g/mol
Exact Mass292.17
IUPAC Name1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea
SMILESS=C(NCCCNC[C@@H]1CCCN1)Nc1ccccc1
InChIInChI=1S/C15H24N4S/c20-15(19-13-6-2-1-3-7-13)18-11-5-9-16-12-14-8-4-10-17-14/h1-3,6-7,14,16-17H,4-5,8-12H2,(H2,18,19,20)/t14-/m0/s1
InChIKeyHSZQBDZTMUEEQU-AWEZNQCLSA-N
XLogP1.70
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-2-(phenylcarbamoylamino)-N-(pyrrolidin-2-ylmethyl)propanamide
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4-benzamido-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513146
5-(pyrrolidin-2-ylmethylamino)pentan-1-ol
CID 107316712
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CID 119756453
3-(piperidin-2-ylmethylamino)propan-1-ol
CID 106633028
2-[(pyrrolidin-2-ylmethylamino)methyl]phenol
CID 103846509
1-phenyl-3-[[1-(2-pyrrolidin-2-ylacetyl)piperidin-2-yl]methyl]urea;hydrochloride
CID 119728830
2-(4-chlorophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine
CID 68725719
3-methylsulfonyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106638054
[3-[(pyrrolidin-2-ylmethylamino)methyl]phenyl]methanol
CID 107229692

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea?
The IUPAC name of 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea (CID 101480128) is 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea?
The canonical SMILES for 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea is S=C(NCCCNC[C@@H]1CCCN1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea?
The InChIKey is HSZQBDZTMUEEQU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N4S/c20-15(19-13-6-2-1-3-7-13)18-11-5-9-16-12-14-8-4-10-17-14/h1-3,6-7,14,16-17H,4-5,8-12H2,(H2,18,19,20)/t14-/m0/s1.
What are the key properties of 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea?
1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea has a molecular weight of 292.45 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea is sourced from PubChem (CID 101480128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).