1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H18N4OS — CID 135726700

IUPAC1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C15H18N4OS/c21-15(17-10-12-4-3-7-20-12)19-18-9-11-8-16-14-6-2-1-5-13(11)14/h1-2,5-6,8-9,12,16H,3-4,7,10H2,(H2,17,19,21)/b18-9+/t12-/m1/s1
InChIKeyNTSOSCOMXXUDFA-KBSHCFNASA-N
MW302.40 g/mol
LogP2.14
Rot. Bonds4

About 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 135726700) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID135726700
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@H]1CCCO1)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C15H18N4OS/c21-15(17-10-12-4-3-7-20-12)19-18-9-11-8-16-14-6-2-1-5-13(11)14/h1-2,5-6,8-9,12,16H,3-4,7,10H2,(H2,17,19,21)/b18-9+/t12-/m1/s1
InChIKeyNTSOSCOMXXUDFA-KBSHCFNASA-N
XLogP2.14
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
CID 136661043
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409800
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
N-(1H-indol-3-ylmethylideneamino)cyclobutanecarboxamide
CID 154480630
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
1-[[(2S)-oxolan-2-yl]methyl]-3-[(Z)-1-phenylbutylideneamino]thiourea
CID 7612932
2-(1H-indol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30385068

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 135726700) is 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@H]1CCCO1)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NTSOSCOMXXUDFA-KBSHCFNASA-N. The full InChI is InChI=1S/C15H18N4OS/c21-15(17-10-12-4-3-7-20-12)19-18-9-11-8-16-14-6-2-1-5-13(11)14/h1-2,5-6,8-9,12,16H,3-4,7,10H2,(H2,17,19,21)/b18-9+/t12-/m1/s1.
What are the key properties of 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 302.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 135726700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).