1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea

C21H25N5OS — CID 42939838

IUPAC1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)NC(c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H25N5OS/c28-21(22-8-9-26-10-12-27-13-11-26)25-20(16-4-2-1-3-5-16)17-6-7-18-19(14-17)24-15-23-18/h1-7,14-15,20H,8-13H2,(H,23,24)(H2,22,25,28)
InChIKeyDADKAHAREAYVRJ-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.45
Rot. Bonds6

About 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 42939838) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID42939838
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)NC(c1ccccc1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H25N5OS/c28-21(22-8-9-26-10-12-27-13-11-26)25-20(16-4-2-1-3-5-16)17-6-7-18-19(14-17)24-15-23-18/h1-7,14-15,20H,8-13H2,(H,23,24)(H2,22,25,28)
InChIKeyDADKAHAREAYVRJ-UHFFFAOYSA-N
XLogP2.45
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-(2-morpholin-4-ylethyl)thiourea
CID 1252297
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9216219
1-[(R)-3H-benzimidazol-5-yl(phenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936759
1-(3H-benzimidazol-5-yl)-3-(3-morpholin-4-ylpropyl)urea
CID 108885871
N-(2-morpholin-4-yl-2-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 42948401
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-phenylbutanamide
CID 78876519
6-chloro-N-(2-morpholin-4-ylethyl)-1H-benzimidazol-5-amine
CID 141252313
N-[2-[[3H-benzimidazol-5-yl(phenyl)methyl]amino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 78886875
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 78839236
1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea
CID 3783994
N-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]benzamide
CID 100963826

Frequently Asked Questions

What is the IUPAC name of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 42939838) is 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)NC(c1ccccc1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DADKAHAREAYVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c28-21(22-8-9-26-10-12-27-13-11-26)25-20(16-4-2-1-3-5-16)17-6-7-18-19(14-17)24-15-23-18/h1-7,14-15,20H,8-13H2,(H,23,24)(H2,22,25,28).
What are the key properties of 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 395.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3H-benzimidazol-5-yl(phenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 42939838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).