1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

C16H21N5OS — CID 71712423

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2c(c1)NCCO2
InChIInChI=1S/C16H21N5OS/c1-12-10-17-11-21(12)7-2-5-19-16(23)20-13-3-4-15-14(9-13)18-6-8-22-15/h3-4,9-11,18H,2,5-8H2,1H3,(H2,19,20,23)
InChIKeyVZEQJIFWBFCQBU-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.37
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea

1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (PubChem CID 71712423) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
PubChem CID71712423
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
SMILESCc1cncn1CCCNC(=S)Nc1ccc2c(c1)NCCO2
InChIInChI=1S/C16H21N5OS/c1-12-10-17-11-21(12)7-2-5-19-16(23)20-13-3-4-15-14(9-13)18-6-8-22-15/h3-4,9-11,18H,2,5-8H2,1H3,(H2,19,20,23)
InChIKeyVZEQJIFWBFCQBU-UHFFFAOYSA-N
XLogP2.37
TPSA63.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(4-ethoxyphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2969796
1-(3-Imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
CID 2917732
1-(2,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539193
1-[3-Methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137650020
1-(3-(1H-imidazol-1-yl)propyl)-3-(4-(benzyloxy)phenyl)thiourea
CID 6539188
1-(2-Ethoxyphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4032222
(1H-Imidazol-2-yl)-(5-methyl-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-amine
CID 9859437
(4-(1H-imidazol-4-yl)piperidin-1-yl)(3-methyl-2H-benzo[b][1,4]oxazin-4(3H)-yl)methanone
CID 24896012
1-[3-Methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137632787
1-[4-[2-(Dimethylamino)ethoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137633745
1-[3-Methoxy-4-(3-piperidin-1-ylpropoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137636028
1-[3-Methoxy-4-[3-(pyrimidin-2-ylamino)propoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137636535

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea (CID 71712423) is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is Cc1cncn1CCCNC(=S)Nc1ccc2c(c1)NCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is VZEQJIFWBFCQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12-10-17-11-21(12)7-2-5-19-16(23)20-13-3-4-15-14(9-13)18-6-8-22-15/h3-4,9-11,18H,2,5-8H2,1H3,(H2,19,20,23).
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea?
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 331.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 71712423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).