[(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea

C17H16ClN3OS — CID 141282515

IUPAC[(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea
SMILESNC(=O)NN=C1c2cc(Cl)ccc2SCC1Cc1ccccc1
InChIInChI=1S/C17H16ClN3OS/c18-13-6-7-15-14(9-13)16(20-21-17(19)22)12(10-23-15)8-11-4-2-1-3-5-11/h1-7,9,12H,8,10H2,(H3,19,21,22)
InChIKeyBGLQDCPUAAPDRM-UHFFFAOYSA-N
MW345.86 g/mol
LogP3.68
Rot. Bonds3

About [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea

[(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea (PubChem CID 141282515) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea.

Molecular Properties

Compound Name[(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea
PubChem CID141282515
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name[(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea
SMILESNC(=O)NN=C1c2cc(Cl)ccc2SCC1Cc1ccccc1
InChIInChI=1S/C17H16ClN3OS/c18-13-6-7-15-14(9-13)16(20-21-17(19)22)12(10-23-15)8-11-4-2-1-3-5-11/h1-7,9,12H,8,10H2,(H3,19,21,22)
InChIKeyBGLQDCPUAAPDRM-UHFFFAOYSA-N
XLogP3.68
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.68
H-Bond Donors ≤ 52
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'}

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Related Compounds

(2S)-2-benzyl-6-chloro-2,3-dihydroinden-1-one
CID 125481885
methyl (3R)-6-chloro-4-oxo-2,3-dihydrothiochromene-3-carboxylate
CID 95561645
[(Z)-[(2S,3S,5S)-5-acetyl-3-benzyl-2-methylcyclohexylidene]amino]urea
CID 93153204
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-(2-phenylethyl)guanidine
CID 122096836
2-(3-chlorophenyl)ethylurea
CID 127513466
2-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide
CID 119275002
(5-chloro-2,3-dihydro-1-benzothiophen-3-yl)methanesulfonic acid
CID 88581736
N-[(1-benzylpiperidin-4-ylidene)amino]-2,4-dichlorobenzamide
CID 1219274
8-chloro-1-methyl-N-(2-phenylethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 53000419
2-(benzylamino)-2-(3-chlorophenyl)propanamide
CID 60996285
2-[(1S,2E,5R)-2-(carbamoylhydrazinylidene)-5-phenylmethoxycyclohexyl]acetic acid
CID 98542372
[(E)-4-(3-chlorophenyl)butan-2-ylideneamino]urea
CID 5380292

Frequently Asked Questions

What is the IUPAC name of [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea?
The IUPAC name of [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea (CID 141282515) is [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea.
What is the SMILES notation for [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea?
The canonical SMILES for [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea is NC(=O)NN=C1c2cc(Cl)ccc2SCC1Cc1ccccc1.
What is the InChIKey of [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea?
The InChIKey is BGLQDCPUAAPDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-13-6-7-15-14(9-13)16(20-21-17(19)22)12(10-23-15)8-11-4-2-1-3-5-11/h1-7,9,12H,8,10H2,(H3,19,21,22).
What are the key properties of [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea?
[(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea has a molecular weight of 345.86 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzyl-6-chloro-2,3-dihydrothiochromen-4-ylidene)amino]urea is sourced from PubChem (CID 141282515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).