1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea

C14H20N4OS2 — CID 2448710

IUPAC1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
SMILESS=C(NCc1ccccc1)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C14H20N4OS2/c20-13(15-9-11-5-2-1-3-6-11)17-18-14(21)16-10-12-7-4-8-19-12/h1-3,5-6,12H,4,7-10H2,(H2,15,17,20)(H2,16,18,21)/t12-/m0/s1
InChIKeyFSNHURGACNEDFW-LBPRGKRZSA-N
MW324.47 g/mol
LogP1.21
Rot. Bonds4

About 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea

1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea (PubChem CID 2448710) has the molecular formula C14H20N4OS2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
PubChem CID2448710
Molecular FormulaC14H20N4OS2
Molecular Weight324.47 g/mol
Exact Mass324.11
IUPAC Name1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
SMILESS=C(NCc1ccccc1)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C14H20N4OS2/c20-13(15-9-11-5-2-1-3-6-11)17-18-14(21)16-10-12-7-4-8-19-12/h1-3,5-6,12H,4,7-10H2,(H2,15,17,20)(H2,16,18,21)/t12-/m0/s1
InChIKeyFSNHURGACNEDFW-LBPRGKRZSA-N
XLogP1.21
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.21
H-Bond Donors ≤ 54
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

1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077068
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
N'-benzyl-N-(oxolan-2-ylmethyl)oxamide
CID 21211581
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 2954154
1-(oxolan-2-ylmethyl)-3-[(5-phenylpyrazolidine-3-carbonyl)amino]thiourea
CID 52991456
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The IUPAC name of 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea (CID 2448710) is 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea is S=C(NCc1ccccc1)NNC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The InChIKey is FSNHURGACNEDFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4OS2/c20-13(15-9-11-5-2-1-3-6-11)17-18-14(21)16-10-12-7-4-8-19-12/h1-3,5-6,12H,4,7-10H2,(H2,15,17,20)(H2,16,18,21)/t12-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea has a molecular weight of 324.47 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea is sourced from PubChem (CID 2448710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).