1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea

C19H27N3O2S — CID 142533234

IUPAC1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea
SMILESC=C/C(=C\S)CC(C)NC(=O)NCC1(NC)Cc2ccc(O)cc2C1
InChIInChI=1S/C19H27N3O2S/c1-4-14(11-25)7-13(2)22-18(24)21-12-19(20-3)9-15-5-6-17(23)8-16(15)10-19/h4-6,8,11,13,20,23,25H,1,7,9-10,12H2,2-3H3,(H2,21,22,24)/b14-11+
InChIKeyIVHKLNBBUMVHHE-SDNWHVSQSA-N
MW361.51 g/mol
LogP2.53
Rot. Bonds7

About 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea

1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea (PubChem CID 142533234) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea.

Molecular Properties

Compound Name1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea
PubChem CID142533234
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea
SMILESC=C/C(=C\S)CC(C)NC(=O)NCC1(NC)Cc2ccc(O)cc2C1
InChIInChI=1S/C19H27N3O2S/c1-4-14(11-25)7-13(2)22-18(24)21-12-19(20-3)9-15-5-6-17(23)8-16(15)10-19/h4-6,8,11,13,20,23,25H,1,7,9-10,12H2,2-3H3,(H2,21,22,24)/b14-11+
InChIKeyIVHKLNBBUMVHHE-SDNWHVSQSA-N
XLogP2.53
TPSA73.39 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea?
The IUPAC name of 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea (CID 142533234) is 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea.
What is the SMILES notation for 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea?
The canonical SMILES for 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea is C=C/C(=C\S)CC(C)NC(=O)NCC1(NC)Cc2ccc(O)cc2C1.
What is the InChIKey of 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea?
The InChIKey is IVHKLNBBUMVHHE-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-4-14(11-25)7-13(2)22-18(24)21-12-19(20-3)9-15-5-6-17(23)8-16(15)10-19/h4-6,8,11,13,20,23,25H,1,7,9-10,12H2,2-3H3,(H2,21,22,24)/b14-11+.
What are the key properties of 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea?
1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea has a molecular weight of 361.51 g/mol, XLogP of 2.53, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-hydroxy-2-(methylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(4Z)-4-(sulfanylmethylidene)hex-5-en-2-yl]urea is sourced from PubChem (CID 142533234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).